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ASINEX-ZINC04884151

 MMsINC code: MMs00393634
Type: Neutral
Formula: C19H23FN2O4S
SMILES:   S(CCC1(NC(C2C1C(=O)N(C)C2=O)c1ccc(F)cc1)C(OCC)=O)C
InChI:   InChI=1/C19H23FN2O4S/c1-4-26-18(25)19(9-10-27-3)14-13(16(23)22(2)17(14)24)15(21-19)11-5-7-12(20)8-6-11/h5-8,13-15,21H,4,9-10H2,1-3H3/t13-,14+,15-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.467 g/mol  logS: -3.61392  SlogP: 1.8515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263444  Sterimol/B1: 2.15329  Sterimol/B2: 3.46197  Sterimol/B3: 5.49157
  Sterimol/B4: 8.22004  Sterimol/L: 13.9963 
 
 Surface and Volume Properties
  Accessible surface: 626.593  Positive charged surface: 384.415  Negative charged surface: 242.179  Volume: 354.625
  Hydrophobic surface: 477.512  Hydrophilic surface: 149.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.